2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase ID: 682838
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9(2)15-13(23-20-19-15)8-17-14(21)7-12-10-5-3-4-6-11(10)16(22)18-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: OQDVDVFDJGRTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8108277
• LogD (pH = 7.4): 1.8108284
• Log P: 1.8108284
• Molar Refractivity: 88.2484 cm^3
• Polarizability: 33.022827 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.27
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5